CID 90658730

(2z)-2-hydroxypent-2-enedioyl-coa

Structural Information

Molecular Formula
C26H40N7O20P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC(=O)O)/O)O
InChI
InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-12,14,18-20,24,34,38-39H,4-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/b13-3-/t14-,18-,19-,20+,24-/m1/s1
InChIKey
DHASOLOCEUYSAS-QPLPROHXSA-N
Compound name
(Z)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-hydroxy-5-oxopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

895.12616 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.13344 258.9
[M+Na]+ 918.11538 261.4
[M-H]- 894.11888 259.4
[M+NH4]+ 913.15998 259.4
[M+K]+ 934.08932 256.6
[M+H-H2O]+ 878.12342 242.4
[M+HCOO]- 940.12436 260.5
[M+CH3COO]- 954.14001 263.7
[M+Na-2H]- 916.10083 264.0
[M]+ 895.12561 260.2
[M]- 895.12671 260.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.